S514-0047 Screening compound: 7-ethyl-N~8~-phenyl-2,6-diazatricyclo[7.3.1.0~1,6~]tridec-7-ene-8-carboxamide

S514-0047 Screening compound: 7-ethyl-N~8~-phenyl-2,6-diazatricyclo[7.3.1.0~1,6~]tridec-7-ene-8-carboxamide
S514-0047 Screening compound: 7-ethyl-N~8~-phenyl-2,6-diazatricyclo[7.3.1.0~1,6~]tridec-7-ene-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S514-0047
7-ethyl-N~8~-phenyl-2,6-diazatricyclo[7.3.1.0~1,6~]tridec-7-ene-8-carboxamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

S514-0047

Molecular Formula

C20H27N3O (C20 H27 N3 O)

Compound Name

7-ethyl-N~8~-phenyl-2,6-diazatricyclo[7.3.1.0~1,6~]tridec-7-ene-8-carboxamide

IUPAC name

7-ethyl-N-phenyl-26-diazatricyclo[7.3.1.0^{16}]tridec-7-ene-8-carboxamide

SMILES

CCC(N1C2(CC3CCC2)NCCC1)=C3C(Nc1ccccc1)=O

InChI

InChI=1S/C20H27N3O/c1-2-17-18(19(24)22-16-9-4-3-5-10-16)15-8-6-11-20(14-15)21-12-7-13-23(17)20/h3-5,9-10,15,21H,2,6-8,11-14H2,1H3,(H,22,24)

InChI Key

BQYULDJHJNJLQU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28897615

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

325.45

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.154

Distribution Coefficient, logD

0.801

Water Solubility, LogSw

-3.36

Polar Surface Area

38.400

Acid Dissociation Constant (pKa)

11.36

Base Dissociation Constant (pKb)

9.75

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.00

S514-0047 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Inhibitors of beta-Catenin Signaling (7445 compounds)

SH2 PTB Focused Library (6188 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
  • Cyclic compounds
  • Mimetics
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S514-0047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S514-0047?
Check Price and Availability of S514-0047, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S514-0047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S514-0047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S514-0047
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of S514-0047 available by request